tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate

C25H33N3O4 — CID 108921049

IUPACtert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccccc1CCC(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-18-9-5-6-10-19(18)13-14-23(30)28-21-12-8-7-11-20(21)17-27-22(29)15-16-26-24(31)32-25(2,3)4/h5-12H,13-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyIFCVGVKLLDUNJK-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.10
Rot. Bonds9

About tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108921049) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108921049
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccccc1CCC(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-18-9-5-6-10-19(18)13-14-23(30)28-21-12-8-7-11-20(21)17-27-22(29)15-16-26-24(31)32-25(2,3)4/h5-12H,13-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyIFCVGVKLLDUNJK-UHFFFAOYSA-N
XLogP4.10
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[3-[2-[(2-methylprop-2-enoylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921120
tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920877
tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918179
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108921049) is tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate is Cc1ccccc1CCC(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is IFCVGVKLLDUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-18-9-5-6-10-19(18)13-14-23(30)28-21-12-8-7-11-20(21)17-27-22(29)15-16-26-24(31)32-25(2,3)4/h5-12H,13-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).